ArticleScientific reports2016
Differences in the Abilities to Mechanically Eliminate Activation Energies for Unimolecular and Bimolecular Reactions.
Article in Scientific reports, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Experimental and theoretical elucidation of SPAAC kinetics for strained alkyne-containing cycloparaphenylenes.Chemical science · 2023Article
- Theoretical simulation of the infrared signature of mechanically stressed polymer solids.Beilstein journal of organic chemistry · 2017Article
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2 authors.
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Abstract
Mechanochemistry, i.e. the application of forces, F, at the molecular level, has attracted significant interest as a means of controlling chemical reactions. The present study uses quantum chemical calculations to explore the abilities to mechanically eliminate activation energies, ΔE(‡), for unimolecular and bimolecular reactions. The results demonstrate that ΔE(‡) can be eliminated for unimolecular reactions by applying sufficiently large F along directions that move the reactant and/or transition state (TS) structures parallel to the zero-F reaction coordinate, S0. In contrast, eliminating ΔE(‡) for bimolecular reactions requires the reactant to undergo a force-induced shift parallel to S0 irrespective of changes in the TS. Meeting this requirement depends upon the coupling between F and S0 in the reactant. The insights regarding the differences in eliminating ΔE(‡) for unimolecular and bimolecular reactions, and the requirements for eliminating ΔE(‡), may be useful in practical efforts to control reactions mechanochemically.
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